Fenpropathrin_CONF695_water

Title:	Fenpropathrin_CONF695_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412712
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF695_water
O	0.351853	1.890847	0.597714
O	0.389176	3.254850	-1.163620
O	-2.527220	-2.342006	-0.894612
N	-1.638406	1.524270	3.195110
C	3.351108	1.559049	0.465772
C	2.988605	0.843662	-0.799316
C	2.415959	2.237659	-0.523537
C	2.895950	1.043339	1.813357
C	4.716103	2.205529	0.586434
C	3.978477	0.750816	-1.938381
C	2.082767	-0.365022	-0.771381
C	0.977117	2.513495	-0.409643
C	-1.055476	2.083291	0.709783
C	-1.827510	1.202949	-0.242437
C	-1.368348	1.762241	2.103014
C	-1.784477	-0.180401	-0.089519
C	-2.549010	1.781557	-1.274986
C	-2.472897	-0.981554	-0.988544
C	-3.236369	0.965368	-2.163728
C	-3.196294	-0.410653	-2.031700
C	-1.582134	-3.020044	-0.156475
C	-2.017685	-3.803332	0.900092
C	-0.239516	-2.966489	-0.503416
C	-1.091417	-4.548256	1.618354
C	0.677510	-3.702716	0.231822
C	0.256509	-4.495623	1.292143
H	2.884175	3.014918	-1.118488
H	3.688714	0.421878	2.234764
H	2.733148	1.870004	2.506804
H	1.993557	0.440929	1.798987
H	4.707951	2.946883	1.387715
H	5.473400	1.460199	0.837489
H	5.036576	2.715740	-0.319820
H	4.573204	1.652290	-2.069754
H	4.664897	-0.083496	-1.779254
H	3.454185	0.568202	-2.878278
H	1.518861	-0.434841	-1.703677
H	2.687184	-1.270932	-0.689065
H	1.367855	-0.381153	0.045846
H	-1.324267	3.132491	0.554335
H	-1.230280	-0.620472	0.731457
H	-2.579662	2.857435	-1.384443
H	-3.801963	1.406069	-2.973510
H	-3.729240	-1.046566	-2.727043
H	-3.069455	-3.836239	1.153978
H	0.087256	-2.361735	-1.340052
H	-1.428218	-5.165483	2.440763
H	1.726005	-3.659807	-0.032572
H	0.975830	-5.072463	1.857921

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.424840
O1	C12	1.339184
O2	C12	1.209861
O3	C21	1.377595
O3	C18	1.364772
N4	C15	1.149885
C5	C6	1.497877
C5	C8	1.512981
C5	C9	1.515159
C5	C7	1.521101
C6	C7	1.532059
C6	C11	1.510708
C6	C10	1.511931
C7	H27	1.085046
C7	C12	1.469464
C8	H29	1.091214
C8	H30	1.085089
C8	H28	1.091912
C9	H31	1.091661
C9	H32	1.091808
C9	H33	1.088262
C10	H36	1.091621
C10	H35	1.092049
C10	H34	1.087940
C11	H37	1.091806
C11	H38	1.092140
C11	H39	1.085919
C13	H40	1.094182
C13	C15	1.463576
C13	C14	1.509225
C14	C16	1.392441
C14	C17	1.386184
C16	H41	1.083881
C16	C18	1.387088
C17	H42	1.081866
C17	C19	1.388701
C18	C20	1.391907
C19	C20	1.382921
C19	H43	1.081601
C20	H44	1.082552
C21	C23	1.387753
C21	C22	1.385489
C22	H45	1.082479
C22	C24	1.388807
C23	H46	1.082805
C23	C25	1.386918
C24	H47	1.082017
C24	C26	1.387836
C25	H48	1.082168
C25	C26	1.389325
C26	H49	1.081791

Solvation input


CPCM Dielectric	-0.03444060Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68131757	Eh
Nuclear Repulsion	2327.11499203	Eh
Electronic Energy	-3459.79630959	Eh
One Electron Energy	-6162.81021874	Eh
Two Electron Energy	2703.01390915	Eh
Potential Energy	-2260.34192455	Eh
Kinetic Energy	1127.66060698	Eh
Virial Ratio	2.00445232
Dispersion correction	-0.027803074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.35960	-26.87434	1.48526
y	-1.20702	0.51866	-0.68836
z	-2.74822	1.81043	-0.93779
μ [Debye]			4.79537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68131757	Eh
Final Single Point Energy	-1132.70912064
CPCM Dielectric	-0.0344406	Eh
Nuclear Repulsion	2327.11499203	Eh
Dispersion correction	-0.027803074	Eh

Report data

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